5-fluoro-2-{1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 328870
• Molecular Formular: C24H25FN6O
• Molecular Mass: 432.4933032
• Monoisotopic Mass: 432.20738767
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCCC2)nnn(c1)CCCc1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C24H25FN6O/c25-18-11-12-19-20(15-18)27-23(26-19)22-10-4-5-14-31(22)24(32)21-16-30(29-28-21)13-6-9-17-7-2-1-3-8-17/h1-3,7-8,11-12,15-16,22H,4-6,9-10,13-14H2,(H,26,27)
• InChIKey: OPGMAAKXJDEGRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-{1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-{1-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]piperidin-2-yl}-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-(1-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-piperidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466992
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.341532
• LogD (pH = 7.4): 4.4490886
• Log P: 4.450698
• Molar Refractivity: 130.7406 cm^3
• Polarizability: 46.10586 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.88
• LOG S: -7.17
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6